Azim Soltanabadi

In this study, quantum chemical calculations combined with molecular dynamics (MD) simulations were conducted to investigate the electrostatic and structural properties of the pesticides chlorpyrifos, diazinon, and deltamethrin—three of the most widely used agrochemical and domestic insecticides—both in the isolated phase and in aqueous solution.Initially, the molecular geometries of chlorpyrifos, diazinon, and deltamethrin were optimized using the Density Functional Theory (DFT) method with the 6-31++G(d,p) basis set implemented in the Gaussian software package. From the optimized structures, key electronic descriptors including the total potential energy, chemical hardness, EHOMO, ELUMO, and the energy gap (Egap) were obtained.Subsequently, the molecular interactions between each pesticide and a water molecule were analyzed in the gas phase. The results revealed that in chlorpyrifos and diazinon, the sulfur atom (S), and in deltamethrin, the oxygen atom (O), exhibited the most significant interactions with the hydrogen atom (H) of the water molecule. The deltamethrin–water interaction was characterized as a hydrogen-bonding interaction, indicating strong directional electrostatic attraction.In the aqueous phase, molecular dynamics simulations were performed employing the Optimized Potentials for Liquid Simulations (OPLS) force field. Radial distribution functions (RDFs), mean square displacement (MSD) analyses, and diffusion coefficients were computed to elucidate both the static and dynamic structural characteristics of the pesticide–water systems.Moreover, the adsorption behavior of the pesticides on graphene and graphene oxide (GO) membranes was explored using MD simulations. The results demonstrated that hydrogen bonding plays a crucial role in defining the structural and dynamical features of these systems. In all three pesticides, the oxygen atom (OS) showed the strongest hydrogen-bond interactions with the hydrogen atoms of surrounding water molecules.For adsorption on the graphene membrane, the sulfur atom (S) of chlorpyrifos, the nitrogen atom (NC) of diazinon, and the brom atom (Br) of deltamethrin exhibited the most pronounced interactions with the graphene surface. In contrast, on the graphene oxide membrane, stronger interactions were observed between the chlorine atom (Cl) of chlorpyrifos and the hydroxyl hydrogen (HG) of the GO surface, the carbon atom (CA3) of diazinon and the hydroxyl group, and the nitrogen atom (NZ) of deltamethrin and the hydroxyl hydrogen (HG) of graphene oxide.Overall, the simulations confirm that hydrogen bonding and specific atom–surface interactions critically influence the structural stability, adsorption dynamics, and electrostatic behavior of these pesticide molecules in aqueous and interfacial environments.

   In this study, the synthesis of a Ce–La/Ca nanocatalyst via the co-precipitation method and its application in biodiesel production through the transesterification of rapeseed oil were investigated. To optimize the process, key parameters affecting the structure and performance of the nanocatalyst—including the molar ratio of precursor materials, precipitation temperature and time, stirring speed during precipitation, pH of the precipitating solution, calcination temperature and time, reaction temperature and time, methanol-to-oil molar ratio, and catalyst loading (wt%)—were considered as independent variables. The optimized catalyst was characterized using various analytical techniques, including XRD, BET, SEM, FT-IR, and EDX. XRD results confirmed the formation of a cubic fluorite crystalline phase. Both XRD patterns and SEM images revealed that the catalyst consists of nanoparticles with an average size of 10–15 nm. The specific surface area was measured to be 6.87 m²/g, indicating a suitable porous structure for efficient transesterification. Under optimal conditions—calcination at 650?°C for 3 h, reaction temperature of 60?°C, reaction time of 4 h, methanol-to-oil molar ratio of 15:1, and 5 wt% catalyst loading—a biodiesel yield of 98.6% was achieved. Additionally, the kinetics and thermodynamics of the transesterification reaction using rapeseed oil and the Ce–La/Ca catalyst were studied. Kinetic and thermodynamic analyses demonstrated that the catalyst exhibits high activity in facilitating the ester exchange reaction, delivering a significant conversion under the aforementioned optimal conditions. Furthermore, the catalyst could be successfully recovered and reused for four consecutive reaction cycles without a significant loss in catalytic activity—a notable advantage with considerable economic and environmental benefits. Subsequently, quantum chemical calculations were performed using Gaussian software, and molecular simulations of biodiesel were carried out using LAMMPS. The optimized molecular geometry of biodiesel was obtained via quantum calculations, and structural parameters such as bond lengths, bond angles, and dihedral angles were determined. The electronic structure of the biodiesel molecule was also analyzed. Molecular dynamics (MD) simulations were then employed to investigate structural properties—including density, radial distribution function (RDF), and spatial distribution function (SDF)—as well as dynamic properties such as mean squared displacement (MSD) and diffusion coefficient. The simulated density showed excellent agreement with experimental data, differing by only ~0.03 g/cm³, which validates the reliability of the simulation model. RDF analysis further revealed that the strongest intermolecular interactions in the system occur between the carbonyl (C=O) groups and oxygen atoms.

   In this study, molecular dynamics (MD) simulations were employed to analyze the interactions between gold nanoparticles and antidepressant drugs in an aqueous environment. The objective was to investigate the adsorption behavior and dynamic properties of the drug molecules and their interactions within a biological medium. The molecular structures of citalopram and fluoxetine were first optimized using DFT with the 6-311++G(d,p) basis set via Gaussian software. Electronic parameters such as hardness, potential energy, chemical hardness, and frontier orbital energies (EHOMO, ELUMO, Egap) were determined. In the gas phase, the interaction between these drugs and water molecules showed that nitrogen atoms in both fluoxetine and citalopram had stronger hydrogen bonding interactions with the hydrogen atoms of water compared to other atoms. Subsequently, molecular dynamics simulations were carried out under NVT and NPT ensembles using the OPLS force field to evaluate static and dynamic structural parameters such as radial distribution functions, diffusion coefficients, temperature, van der Waals energy, and total energy. Finally, the adsorption of these drug molecules onto gold nanoparticles was simulated. The results demonstrated that hydrogen bonds play a critical role in the structural and dynamic properties of the molecules, with atom HA of fluoxetine and atom HC of citalopram showing the strongest interactions with the gold nanoparticles.

   در اين پژوهش، شبيه‌سازي ديناميك مولكولي براي بررسي برهم‌كنش‌هاي بين‌مولكولي دو داروي تديزوليد و لينزوليد در حالت خالص و در محيط آبي انجام شده است. ساختار مولكولي اين داروها ابتدا با استفاده از نرم‌افزار گوس ويو ترسيم شد و براي محاسبات كوانتومي و تعيين ساختار الكتروني و بهينه سازي از نرم‌افزار گوسين با روش B3LYP و مجموعه پايه 6-31G(d,p) بهره‌گيري شد. شبيه‌سازي ديناميك مولكولي با نرم‌افزار لمپس در دو مجموعه آماري NVT و NPT جهت بررسي خواص ساختاري و ديناميكي داروها انجام شده است. با استفاده از شبيه‌سازي، پارامترهايي مانند دما، انرژي كل، انرژي واندروالسي، نمودارهاي تابع توزيع شعاعي، ميانگين مربع جابه‌جايي و ضريب نفوذ مولكول‌هاي دارو محاسبه گرديد. نتايج نشان مي‌دهند كه با افزودن مولكول‌هاي آب، نفوذ داروها افزايش مي‌يابد كه اين امر به دليل تحرك بالاي مولكول‌هاي آب و تشكيل پيوندهاي هيدروژني بين آب و داروها (هم براي تديزوليد و هم لينزوليد) مي‌باشد. همچنين نتايج ميانگين مربع جابه‌جايي نشان مي‌دهد كه ميزان نفوذ لينزوليد بيشتر از نفوذ تديزوليد است. براساس نمودارهاي تابع توزيع شعاعي ، برهم‌كنش غالب در محيط آبي بين هيدروژن مولكول آب و اكسيژن موجود در ساختار داروها (پيوند هيدروژني) مشاهده شده است. همچنين ميدان نيرو به كار رفته DREIDING) ( در شبيه سازي ديناميك مولكولي ، ميدان نيروي مناسبي براي بررسي ميكروسكوپي و ماكروسكوپي داروهاي به كار رفته در اين پژوهش است. كليد واژه: تديزوليد ، لينزوليد ، شبيه سازي ديناميك ملكولي ، لمپس ، تابع توزيع شعاعي ،نفوذ ،پيوند هيدروژني.

   Cardiovascular, metabolic, and vascular diseases are among the leading causes of death worldwide, and the drugs dobutamine, clofibrate, and cilostazol play a significant role in the treatment of these diseases. Dobutamine, a ?-adrenergic receptor agonist, is widely used in the treatment of acute heart failure. Clofibrate, a bile acid-binding resin, is used to reduce blood cholesterol levels in patients with hypercholesterolemia. Cilostazol, a phosphodiesterase III inhibitor, is effective in improving symptoms of peripheral artery disease and reducing intermittent claudication. A precise understanding of the structural, electronic, and dynamic properties of these drugs is essential for optimizing their performance and developing new drugs with greater efficacy and safety. In this study, we use molecular dynamic (MD) simulations and ab initio methods to comprehensively investigate the molecular properties of dobutamine, clofibrate, and cilostazol. First, the three-dimensional structures of these drugs in the gas phase and aqueous solution are optimized using molecular mechanics (MM) methods. Then, MD simulations were performed over nanosecond time scales. Structural stability, average potential energy, root-mean-square deviation (RMSD), and power spectra were calculated. A cluster analysis was performed to identify the major conformers of the drugs, and the Gi   free energy for each conformer was calculated. To investigate electronic properties, density functional theory (DFT) calculations were performed using various exchange-correlation functionals such as B3LYP and PBE and various basis sets (such as 6-31G(d,p)). Electron density distribution, HOMO and LUMO energy levels, energy gap, molecular electrostatic potentials (MEP), and polarizability were calculated. Also, IR and Raman vibrational spectra were simulated and compared with available experimental data. Furthermore, the interaction of the drugs with water molecules and metal ions (such as sodium and chloride) was investigated using MD simulations and DFT calculations. Binding energies, interatomic distances, and bond angles were calculated to determine the mechanisms of drug-solvent and drug-ion interactions. The results of this study can provide a deeper understanding of the molecular properties and behavior of dobutamine, clofibrate, and cilostazol. The information obtained from this research can be used in the design of new drugs with improved properties, increased selectivity, and reduced side effects. This study can also contribute to the development of new drug delivery methods and improve the effectiveness of existing treatments.

  The main goal of this thesis is to prepare

  In this research, simulation and quantum calculations of three cationic ionic liquids based on imidazolium and pyridinium were performed. First, quantum calculations were performed in the gas phase for ionic liquids and the optimized geometric structure of anions and cations and their electronic structure in the gas phase were obtained. The results of quantum calculations showed that there are strong interactions between anions and cations. Then molecular dynamics simulation was performed in the liquid phase using the OPLS field. Structural properties such as density and RDF radiation distribution function and dynamic properties such as mean square displacement MSD and permeability were obtained from the simulation data. The simulation results showed that the anions tend to be placed near the rings. Then the structural and dynamic properties of these molecules were discussed.

  Abstract  The purpose of this study was to remove methylene blue dye from aqueoussolution using modified zeolite ZSM-5 and to investigate the effect ofdifferent parameters on the efficiency of dye absorption by this nano adsorbent.   In this project, atfirst, to increase the porosity, the zeolite wasmodified using sodium hydroxide base, and after calcination using the dopingprocess, nickel metal was placed in the zeolite structure, in such a way that asolution of nickel nitrate with the modified zeolite from the first step It wasinoculated for 5 hours at 70°C and then precipitated with sodium carbonateprecipitating agent. After drying at 110 degrees, the resulting sediment wascalcined in an electric furnace at 600 degrees for 5 hours. In the next step,the influencing factors in increasing the absorption of dyes, such as weightpercentage of metal, amount of absorbent, time Absorption, pH and temperaturewere investigated and optimized. For this purpose, methylene blue dye with aconcentration of 10-5 was prepared and ZSM-5 zeolite modified with sodiumhydroxide and nickel nitrate solution containing 10% by weight. 15, 20, 25, and30 percent by weight of nickel was modified and after filtration andcalcination, 0.05 grams of it was mixed with 10 ml of methylene blue colorsolution for 30 minutes, and finally the amount of color absorption by TheUv-Vis device was examined. In this investigation, it was found that the nanoadsorbent with 30% by weight of nickel absorbed the desired color to a greaterextent, so this adsorbent was used in the next stages of the experiment. Inorder, other factors affecting the absorption efficiency were alsoinvestigated, and finally, the optimal amount of adsorbent equal to 0.07 grams,the optimal time of 15 minutes, the optimal pH of 11 and finally the optimaltemperature of 60 degrees Celsius were obtained and The optimal conditions forthe maximum absorption of dyes were determined.    The prepared adsorbent was investigated using XRD, FTIR, SEM, etc.methods. Absorption tests were measured by a visible light absorption (Uv-Vis)device.   Finally, with the kinetic investigations, it was determined that thereaction follows the pseudo-second-order kinetic model. In this investigation,the numerical value of K for the pseudo-first-order kinetic model is ./49. andfor the pseudo-second-order kinetic model, the value is ./01. The correlationcoefficient for the pseudo-first-order kinetic model was also found to be ./663and for the pseudo-second-order kinetic model ./997 Calculated.    Keywords

AbstractDue to the reduction of water resources all over theworld, it is very important to investigate the removal of all kinds ofpollutants from surface and underground water. Therefore, the aim of this studywas to investigate the absorption of methylene blue dye from the aqueoussolution prepared in the laboratory using zeolite improved with manganese. Forthis purpose, the base material (zeolite) was first synthesized and calcinedusing chemical deposition technique. Then, in the next step, manganese element wasdoped in the synthetic zeolite structure using the doping process. Thesynthesized materials were analyzed and morphologically examined using XRD,FTIR, TGA, BET, EDX, Maping and SEM analyses. The results showed that thesynthetic material was correctly synthesized and also the material was on anano scale. In the next step in this study, the absorption tests were measuredand analyzed to determine the effective parameters on the absorption efficiencyof the dye, such as the amount of nanoabsorbent material, pH, temperature,time, and the initial concentration of the dye. The results showed that thebest absorption performance is in the amount of 45 mg of adsorbent, pH equal to11, temperature equal to 70 degrees centigrade, time equal to 12 minutes and initialconcentration of colored substance equal to 10-9   Molar has happened.Key words: optimization, kinetics, nanoadsorbent, zeolite, manganese, magnesium, color.  

در مطالعه ديناميك مولكولي (MD)، فرآيند اكسيداسيون تركيبات مبتني بر بنزيميدازول و بنزوتيازول در دماهاي اوليه مختلف توضيح داده شده است. فرآيند اكسيداسيون در سيستم هاي اتمي تعريف شده توسط دما، انرژي پتانسيل، انرژي پيوند، انرژي برهمكنش و تعداد محاسبه پيوند بين اتمي گزارش شده است. خروجي‌هاي MD دما و انرژي پتانسيل سيستم‌هاي تعريف‌شده را نشان مي‌دهند كه پس از 10 ns به نسبت محدود همگرا شده‌اند. براي شبيه‌سازي فرآيند تعادل در گروه NPT تحقيقاتي ما با استفاده از Nose-Hoover barostst اجرا شد. علاوه بر اين، محاسبات ما نشان مي دهد كه فرآيند اكسيداسيون با حداكثر شدت پس از 10 ns رخ مي دهد. همچنين نتايج MD نشان داد كه افزايش دماي اوليه در فرآيند اكسيداسيون تركيبات بنزيميدازول و بنزوتيازول پارامتر مهمي است و با بزرگ شدن اين پارامتر فيزيكي تا 375 كلوين، تعداد پيوندهاي بين اتمي به 1175 پيوند افزايش مي‌يابد كه اين تغيير پيوند نشان مي‌دهد كه فرآيند اكسيداسيون با شدت بيشتري رخ مي‌دهد. .  

AbstractIn this study,the density of binarysystems(Potassium cyanide -water and thio glycolic acid-water) and ternary systems(Potassium cyanide -water-thio glycolic acid)   at temperatures rang of   (293.15k, 298.15k, 303.15k )   and at atmospheric pressure is measured .Fromdensity data, the excess molar volume for each mixture was calculated. additional  excess molar volume data were obtainedby the equation Redlich-Kister. the experimental results showedthat the excess molar volume was negative for all systems and increased withincreasing temperature .In thefollowing, the interactions in the binary and ternary mixtures were calculatedusing molecular dynamics simulation. In liquid phase, by optimized potentialsfor liquid simulations (OPLS) force field, the molecular dynamics simulationshave been carried out and used to calculation of the densities, radialdistribution functions (RDFs), and diffusion of the mixtures with differentmole fractions at 298.15 K and at 1.0 atm. For these mixtures, by moleculardynamic simulation the hydrogen bonding (H- .bonding) interactions wereinvestigated and discussed.  

In this study, solvent-solute interactions in aqueous ternary systems (L-serine + water + galactose) and (L-serine + water + xylose) have been investigated. In order to study these interactions, measurements of the density of solutions containing these components at different concentrations have been used. Using the measured densities, volumetric properties such as apparent molar volume, apparent molar volume at infinite dilution, apparent molar volume of transfer and expandability were obtained. The Redlich-Meyer equation is used to calculate the apparent molar volume at infinite dilution. The results show that the amount of apparent molar volume increases with increasing temperature and concentration of the studied amino acid, while it decreases with increasing concentration of sugars studied. In both ternary solutions, hydrophobic-hydrophobic interactions predominate, and both systems are structural.   

   In this study, molecular dynamics simulations for interactions between anion and cation of two cationic ionic liquid ions (1 and 6 bis (3-methylimidazolium-1-yl) hexane) with ionic liquid anions (bisfluoromethyl sulfonylimide) in the pure state, in the presence of Graphene capacitor plates have been investigated in the presence of oxide graphene plates in different states and in the presence of graphene plates containing lithium atoms in different states. To perform the simulation, the molecules were first plotted by Gaussian software and then optimized by Gaussian software using the B3LYP method and the 6-31G base set (d, p). The results of quantum calculations showed that there is a strong interaction between cation and anion. Using the OPLS force field, simulations were performed in two sets of NVT-NPT to determine the structural and dynamic properties of dual-ion ion fluid with nanosheets (as a capacitor). Using simulation, density, temperature, total energy, van der Waals, Colombic and radial distribution function diagrams, MSD and the diffusion of ionic liquid molecules on the surface of graphene oxide valithium capacitor plates have also been calculated. The results of the radial distribution function (RDF) show that the adsorption between ionic liquid molecules on the surface of graphene oxide and lithium capacitors is affected by oxygen and lithium atoms. Also, the results of MSD and RDF indicate that the added atoms (oxygen) And lithium) play an essential role in the structural and dynamic properties of these molecules. MSD results showed that the penetration of ionic liquid molecules with lithium graphene capacitor plates was greater than the penetration of molecules with oxidized graphene capacitor plates

   The binding interactions between Cu(II) complex with calf thymus DNA (CT-DNA) were investigated using absorption, emission. Moreover, the interaction of Cu(II) complex with HSA were investigated using absorption, emission. For DNA interaction absorption spectra of Cu(II) complex showed hypochromisms. In fluorimeteric studies, the binding mode of Met and its Cu(II) complex with DNA were studied using Hoechst 33258 and MB as a fluorescence prob, respectively. As an evidence by quenching fluorescence of Hoechst-DNA solution in the presense of increasing amounts of complex, the drug is able to displace the Hoechst 33258 groove binder into DNA completely as to indicate groove binding. The Cu (II) complex can bind with DNA–MB complex and forms a new non fluorescence adduct. Finally all results indicated that Cu(II) complex interact with DNA via groove binding mode and binding affinity of the drug is stronger than that of its cooper complex.   HSA interaction with Cu(II) complex cause changes in UV spectra and indicate the formation of an adducts of HSA-Cu (II) complex cause changes in protein conformation. Fluorescence studies showed that the HSA fluorescence intensity was quenched by dynamic quenching and both dynamic and static mechanism for the Cu(II) complex.

     The am   of this study was to investigate of the adsorption of redreactive anion dye with zinc oxide adsorbent modified with ginger (ZnO/Zingiber) extract and zinc oxide magnet modified (Fe3O4@ZnO/Zingiber

  The densities and viscosities of binary mixtures of morpholine +2-methylcyclohexanol have been measured over the entire range of composition at the various temperatures T = (293.15 to 313.15) K and at atmospheric pressure. From these measurements, the excess molar volumes have been calculated too. In liquid phase, the molecular dynamics simulations have been performed and used to calculation of the densities and radial distribution functions of the mixtures with different mole fractions at 298.15 K and 1atm. For these mixtures, using molecular dynamics simulation and quantum calculations, the structural and dynamical hydrogen bonding interactions are considered too. These technics are used to determine the hydrogen-bonded networks formed by morpholine and 2-methylcyclohexanol mixture. The most stable geometry of pure solvents and their mixtures were studied using the density functional theory (DFT) in gases phase. In this paper, the Force Field (OPLS) is used. It can be concluded that the experimental, quantum mechanics and simulations results are in agreement with each other.

    The densities of the ternary system were measured at different temperatures from   ( 293.15-313.15) K and were used a vibrating u-tube densimeter. The data were used to calculate apparent molar volumes (V?) properties. Molar volume calculated of the experimental data is calculated to analyze the behavior of the mixtures. The values of apparent molar volumes for the systems was fitted with the Redlich-Meyer equation and also the apparent molar volumes was calculated at infinite dilution (V°?). Our measured data and results indicate that there is negative transfer volumes of [Bmim][BF4] from water to the aqueous salts (LiCl,LiBr,LiNO3) solutions. So with the use of the seconed derivative of limiting apparent molar volumes with respect temperature we showed that the studied Ionic Liquid in experiment is structure maker. Also, by using UV Spectroscopy, the type of interactions and their amount have been evaluated. For This Work we used a HP UV Visible Spectrop.The UV Spectroscopic spectra are used as evidence of the correctness of the results obtained from the research.

Population growth and industrial expansion, caused water pollution problem to be considered. Urban and industrial wastewater is one of the environmental pollution factors. Therefore, it is necessary that this wastewaters have been treated and returned to the nature. One of the limitations for reuse of wastewaters is the presence of color in the sewage. Many natural and industrial colors are poisonous and carcinogenic. Membrane processes are very effective for wastewaters treatment, especially the removal of dye. In the first part of this study, UF and NF membranes with different PVP percentages were synthesized to find membranes with the highest flux and FRR. From these membranes, the UF membrane containing 1 and 2% PVP, and NF membrane containing 2% PVP were selected as the optimal membrane, these membranes were modified by using a layer-by-layer assembly with polymers poly (4-styrenesulfonic acid-co-maleic acid) sodium salt (negative charged) and poly (allylamine hydrochloride) (positive charged), have been modified. Due to the placement of each of the polymers in the top layers on the membrane surface, the charged of membrane is determined. To investigate the effect of electrostatic atraction and repulsion and its effect on the removal of dye, two dyes of Direct red 16 and Melthylen blue have been used. These colors pass through membranes with the same and opposite charged surfaces, and the dye removal rejection has been checked. Due to the flux values, FRR and dye rejection of modified membranes, the UF membrane with 1% PVP was selected as the final optimal membrane. This membrane was characterized by atomic force microscopy (AFM), water contact angle (WCA), scanning electronic microscopy (SEM) and permeate test by cross-flow system.

in this thesis, density and volumetric properties measuring for systems in the 20 -40 ° C, . Then the systems are simulated. after that dynamic and structural properties calculated. The results were compared with theoretical and practical

  platinum drugs remain some of the most important chemotherapeutic drugs. With improved and targeted delivery, the main limitationsof platinum-based therapies can be mitigated. An approach was conceived to utilizecarbon nanotubes as a protective shell for stable platinum (II). A platinum (II)complex was designed by reaction of potassiumtetrachloroplatinate with caffeine and L-histidine. The caffeine and L-histidine coordinated via N donor atoms of caffeine and L-histidine ([PtCl(Caff)(His)]complex). The [PtCl(Caff)(His)]complex and ([PtCl(Caff)(His)]-SWCNTprepared were characterized Fourier Transform-Infraredspectroscopy (FT-IR) and TransmissionElectron Microscopy (TEM). The [PtCl(Caff)(His)] complex and([PtCl(Caff)(His)]-SWCNT were tested for in vitro cytotoxicity against severalcancer cell lines: the breast carcinoma MCF-7 and Hela (cervical carcinoma cells). The IC50values of the [PtCl(Caff)(His)] complex testedin these cancer cells were also different after 72 h treatment. In comparisonwith free drug, the IC50 value of [PtCl(Caff)(His)]complex lower than the corresponding value for SWNT-[PtCl(Caff)(His)]complex this is indicated that the SWNT-[PtCl(Caff)(His)]complex have better anticancer effect and we synthesis a new candid for cancertreatment. This simple method,loading, and controlled release exploiting the ([PtCl(Caff)(His)]-SWCNT scaffoldcould form the basis of other delivery strategies for targeteddelivery of platinum drugs into cancer cells.

   In recent years, considerable attention has been paid in design and synthesis of a class of new crystalline porous materials known as metal–organic frameworks (MOFs). These porous materials have great potential for a wide range of applications like separation, ion exchange, conductivity, drug delivery, catalysis, gas storage and selective gas adsorption due to their large surface area, tailored pore volume and designable chemical environment. MOFs are typically constructed by connecting secondary building units (SBUs) consist of metal ions with organic connectors to produce various networks. They are completely regular, have high porosity, highly designable frameworks, and tunable functionalities. The samples were characterized with powder x-ray diffraction (PXRD), fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), nitrogen adsorption and desorption isotherms (BET) analysis, thermogravimetric analysis (TGA), transmission electron microscopy (TEM) and x-ray photoelectron spectroscopy (XPS). The MOF containing NH2 groups have high capacity for catalytic reaction. In this work, UiO-66-NH2 was used for post-synthesis by melamine and ethylamine to provide higher content of primary amine for Knoevenagel reaction. The modified MOFs were characterized with powder x-ray diffraction (PXRD), Fourier transform infrared spectroscopy (FT-IR), transmission electron microscopy (TEM), scanning electron microscopy (SEM), N2 adsorption-desorption isotherms (BET), thermogravimetric analysis (TGA), and x-ray photoelectron spectroscopy (XPS). The effective parameters in Knoevenagel reaction such as catalyst type and amount, and solvent type were investigated. The modified MOFs exhibited excellent catalyst activities in heterogeneous phase due to their large surface area and porosity, gigh number of active sites (-NH2) on the structures. The catalyst could be recyclable and reusable without losing its framework integrity and catalytic activity.

  In this research project, First, the La/CaO nano-catalyst was synthesized using microemulsion method. In the next stage, the La/CaO nano-catalyst was used in the transesterification reaction to production of biodiesel. Different variables influenced both the transesterification reaction and the performance of La/CaO nano-catalyst. The results of the optimization of variables include the following:  Calcination temperature of catalyst: 700?C - calcination time: 5 hours - the weight percent of the active phase to the base: 5% - reaction temperature: 70 ?C - reaction time: 5 hours - molar ratio of alcohol to oil: 18: 1 - the weight percent of catalyst to oil: 3%.  At the end of the optimization, the efficiency of the biodiesel production, using the transesterification reaction and in the presence of the La/CaO nano-catalyst, reached   97 %. The next objective of the project was to characterization the La/CaO nano-catalyst using different techniques such as XRD, SEM and BETAnother objective of the project was to investigate the thermodynamics and kinetics of the transesterification reaction in the presence of the La/CaO nanocatalyst. First, the changes in the thermodynamics functions were measured under standard conditions, namely ?rH? and ?rS? based on the governing chemical-physical relationshi   the obtained values ??are ?rH? = 70/8302 kJ/mol and ?rS?= -0/739 kJ/mol.k. In the next step, the transesterification reaction kinetics was studied. The aim was to determine the rate equation of the transesterification reaction and measure the kinetic variables such as the activation energy and the Arrhenius pre-exponential factor.. The obtained values for the activation energy and the Arrhenius pre-exponential factor ??were Ea = 73/6462 kJ/mol and A = 2/ 64 × 107 1/min.